Resmethrin_RR_CONF249_gas

Title:	Resmethrin_RR_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445576
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF249_gas
O	1.649911	-1.966201	0.487832
O	1.428802	-1.442085	-1.675853
O	-2.645168	-2.161481	-0.329258
C	2.083581	1.422112	-0.552586
C	3.267563	0.851162	-1.275451
C	2.596676	0.034959	-0.202200
C	2.323409	2.490307	0.486407
C	0.784754	1.600331	-1.299416
C	4.645237	1.358466	-1.058318
C	1.836508	-1.178045	-0.573821
C	5.266515	2.246304	-1.835855
C	6.670270	2.686834	-1.552039
C	4.634700	2.870123	-3.042586
C	0.830356	-3.123629	0.294689
C	-0.614995	-2.773549	0.318281
C	-1.447226	-2.610555	1.470977
C	-1.407096	-2.481566	-0.740622
C	-2.666869	-2.238156	1.017546
C	-3.928491	-1.865456	1.705621
C	-4.242754	-0.391812	1.582727
C	-3.356720	0.556730	2.086138
C	-5.409486	0.043198	0.969471
C	-3.635901	1.909106	1.983871
C	-5.692669	1.398336	0.863678
C	-4.806957	2.334900	1.370841
H	3.049559	0.505672	-2.281936
H	3.107494	-0.031509	0.752906
H	1.501320	2.519753	1.203298
H	2.390991	3.471891	0.013832
H	3.247583	2.335299	1.041446
H	-0.068970	1.535385	-0.622421
H	0.641926	0.864951	-2.086645
H	0.762877	2.589699	-1.760144
H	5.182919	0.965261	-0.200010
H	6.720124	3.768302	-1.402489
H	7.079624	2.206075	-0.664275
H	7.332118	2.458925	-2.391296
H	5.185095	2.608148	-3.949917
H	3.597122	2.573656	-3.182288
H	4.660783	3.960257	-2.969974
H	1.079832	-3.782226	1.125811
H	1.098594	-3.632353	-0.632081
H	-1.165844	-2.753207	2.502432
H	-1.218825	-2.450809	-1.800881
H	-3.827735	-2.138330	2.758809
H	-4.763259	-2.454331	1.315231
H	-2.435343	0.231094	2.555112
H	-6.104569	-0.683505	0.566125
H	-2.938466	2.634150	2.382913
H	-6.605595	1.720567	0.380061
H	-5.024964	3.391461	1.288498

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.431298
O1	C10	1.335333
O2	C10	1.204332
O3	C17	1.343316
O3	C18	1.349159
C4	C6	1.519944
C4	C5	1.500110
C4	C7	1.509326
C4	C8	1.508797
C5	H26	1.086233
C5	C9	1.484079
C5	C6	1.506036
C6	H27	1.085164
C6	C10	1.478965
C7	H29	1.091513
C7	H28	1.091160
C7	H30	1.089125
C8	H32	1.086698
C8	H33	1.091603
C8	H31	1.091506
C9	H34	1.086464
C9	C11	1.333719
C11	C12	1.498381
C11	C13	1.498179
C12	H36	1.089415
C12	H35	1.092897
C12	H37	1.092858
C13	H38	1.093076
C13	H40	1.092861
C13	H39	1.088107
C14	H41	1.089382
C14	H42	1.090713
C14	C15	1.487331
C15	C17	1.354235
C15	C16	1.431043
C16	H43	1.078622
C16	C18	1.353444
C17	H44	1.077284
C18	C19	1.484602
C19	H46	1.093625
C19	H45	1.092619
C19	C20	1.511784
C20	C22	1.388013
C20	C21	1.392196
C21	H47	1.083933
C21	C23	1.384674
C22	C24	1.388447
C22	H48	1.083478
C23	C25	1.388697
C23	H49	1.082284
C24	H50	1.082198
C24	C25	1.385226
C25	H51	1.081956

Total SCF energy

	Value	Units
Total Energy	-1079.73258585	Eh
Nuclear Repulsion	2097.12558613	Eh
Electronic Energy	-3176.85817198	Eh
One Electron Energy	-5632.66863845	Eh
Two Electron Energy	2455.81046647	Eh
Potential Energy	-2154.65175885	Eh
Kinetic Energy	1074.91917301	Eh
Virial Ratio	2.00447793
Dispersion correction	-0.023152348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.93175	-20.81661	0.11514
y	21.29126	-20.97204	0.31922
z	-5.26169	5.84766	0.58597
μ [Debye]			1.72116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73258585	Eh
Final Single Point Energy	-1079.7557382
Nuclear Repulsion	2097.12558613	Eh
Dispersion correction	-0.023152348	Eh

Report data

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